- Charge
- 1 of 1 defined stereocentres
(4S,7S)-4,7-Dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide
O=C(OC[C@H](O)COP(=O)(OCC[NH3+])O)C
InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1
CWRILEGKIAOYKP-ZETCQYMHSA-O
CSID:4810308, http://www.chemspider.com/Chemical-Structure.4810308.html (accessed 21:52, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.61 (Adapted Stein & Brown method) Melting Pt (deg C): 86.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method) Subcooled liquid VP: 8.01E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.005E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.65 (KowWin est) Log Kaw used: -18.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1118 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9555 (weeks ) Biowin4 (Primary Survey Model) : 3.8784 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6326 Biowin6 (MITI Non-Linear Model): 0.4762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1765 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.07E-005 Pa (8.01E-008 mm Hg) Log Koa (Koawin est ): 15.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.281 Octanol/air (Koa) model: 824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2185 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 699.5 Log Koc: 2.845 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec Kb Half-Life at pH 8: 66.387 days Kb Half-Life at pH 7: 1.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.65 (estimated) Volatilization from Water: Henry LC: 1.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.76E+016 hours (2.4E+015 days) Half-Life from Model Lake : 6.284E+017 hours (2.618E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.53e-012 2.82 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight